Multiscale Theory and Experiment in Search for and Synthesis of Novel Nanostructured Phases in BCN Systems
Superhard materials, such as diamond, cubic boron nitride, and boron carbide (B4C) can exhibit high melting temperatures, large compression strengths, chemical inertness, and high thermal conductivity, making them of practical importance for science and engineering applications. However, they are brittle, breaking easily, a serious flaw that prevents many engineering applications. The goal is to advance multiscale theory, modeling, and experiment sufficiently to enable a revolutionary new approach to search for and synthesize novel nanostructured phases in the BCN system. Computational approaches will be combined to develop ductile superhard materials for extended engineering applications. Initially, quantum mechanics will be used to predict the best candidates for new ductile superhard materials by analyzing a large number of cases in silico. For the best predicted materials novel experimental methods will be employed in which diamond anvil cells are twisted while applying high pressure to form the predicted phases. The properties of these materials will then be tested.